4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid

C16H23NO3 — CID 60830753

IUPAC4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
SMILESCc1cc(C)cc(C(=O)N(CCCC(=O)O)C(C)C)c1
InChIInChI=1S/C16H23NO3/c1-11(2)17(7-5-6-15(18)19)16(20)14-9-12(3)8-13(4)10-14/h8-11H,5-7H2,1-4H3,(H,18,19)
InChIKeyJLJCBSOMLFSQLI-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.02
Rot. Bonds6

About 4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid

4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid (PubChem CID 60830753) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
PubChem CID60830753
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
SMILESCc1cc(C)cc(C(=O)N(CCCC(=O)O)C(C)C)c1
InChIInChI=1S/C16H23NO3/c1-11(2)17(7-5-6-15(18)19)16(20)14-9-12(3)8-13(4)10-14/h8-11H,5-7H2,1-4H3,(H,18,19)
InChIKeyJLJCBSOMLFSQLI-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
4-[(4-hydroxybenzoyl)-propan-2-ylamino]butanoic acid
CID 54926331
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
4-[(2-oxo-1H-pyridine-4-carbonyl)-propan-2-ylamino]butanoic acid
CID 114039642
4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid
CID 60826579
4-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]butanoic acid
CID 60825246
4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825852
4-[propan-2-yl-(2,4,5-trimethylfuran-3-carbonyl)amino]butanoic acid
CID 60826753
4-[propan-2-yl(pyridine-3-carbonyl)amino]butanoic acid
CID 54926932
4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60827417
4-[(2-ethyl-5-methylpyrazole-3-carbonyl)-propan-2-ylamino]butanoic acid
CID 66128880
2-[(3-fluoro-5-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 112700735

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid (CID 60830753) is 4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid is Cc1cc(C)cc(C(=O)N(CCCC(=O)O)C(C)C)c1.
What is the InChIKey of 4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid?
The InChIKey is JLJCBSOMLFSQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)17(7-5-6-15(18)19)16(20)14-9-12(3)8-13(4)10-14/h8-11H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid?
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60830753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).